(2E)-3-(4-Amino-3,5-dimethylphenyl)prop-2-enenitrile--hydrogen chloride (1/1)

CAS Number: 661489-23-2
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Cc1cc(/C=C/C#N)cc(C)c1N.Cl
Molecule Information
Mutagenic: low Tumorigenic: none Irritant: none
Formula
HCl.C11H12N2
Molecular Weight
172.23
Drug-likeness
-5.7638
CAS
661489-23-2
InChI key
DHBOHGCHPDMVOD-UHFFFAOYSA-N
SMILES
Cc1cc(/C=C/C#N)cc(C)c1N.Cl
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
low
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 661489-23-2
Molecule Name (2E)-3-(4-Amino-3,5-dimethylphenyl)prop-2-enenitrile--hydrogen chloride (1/1)
Molecular Formula HCl.C11H12N2
SMILES Cc1cc(/C=C/C#N)cc(C)c1N.Cl
InChI InChI=1S/C11H12N2.ClH/c1-8-6-10(4-3-5-12)7-9(2)11(8)13;/h3-4,6-7H,13H2,1-2H3;1H
InChI Key DHBOHGCHPDMVOD-UHFFFAOYSA-N
CanonicalSyTyLFy eabb4d1ad5307a29
TotalMolweight 208.691
Molecular Weight 172.23
MonoisotopicMass 172.100048
CLogP 2.0063
CLogS -3.436
H Acceptors 2
H Donors 1
TotalSurfaceArea 154.51
Relative PSA 0.18659
PolarSurfaceArea 49.81
Drug-likeness -5.7638
Mutagenic low
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.69231
Molecula Flexibility 0.29679
Molecular Complexity 0.63444
Fragments 2
Non HAtoms 13
NonCHAtoms 2
Electronegative Atoms 2
Rotatable Bond 1
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 3
Symmetricatoms 3
Amines 1
Aromatic Amines 1

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